5-bromo-N'-(methylamino)thiophene-2-carboximidamide;3-(5-bromothiophen-2-yl)-1-methyl-1,2,4-triazole

C13H14Br2N6S2 — CID 161010085

IUPAC5-bromo-N'-(methylamino)thiophene-2-carboximidamide;3-(5-bromothiophen-2-yl)-1-methyl-1,2,4-triazole
SMILESCNN=C(N)c1ccc(Br)s1.Cn1cnc(-c2ccc(Br)s2)n1
InChIInChI=1S/C7H6BrN3S.C6H8BrN3S/c1-11-4-9-7(10-11)5-2-3-6(8)12-5;1-9-10-6(8)4-2-3-5(7)11-4/h2-4H,1H3;2-3,9H,1H3,(H2,8,10)
InChIKeyTXADGJOBIUZHKC-UHFFFAOYSA-N
MW478.24 g/mol
LogP3.66
Rot. Bonds3

About 5-bromo-N'-(methylamino)thiophene-2-carboximidamide;3-(5-bromothiophen-2-yl)-1-methyl-1,2,4-triazole

5-bromo-N'-(methylamino)thiophene-2-carboximidamide;3-(5-bromothiophen-2-yl)-1-methyl-1,2,4-triazole (PubChem CID 161010085) has the molecular formula C13H14Br2N6S2 and a molecular weight of 478.24 g/mol. Its IUPAC name is 5-bromo-N'-(methylamino)thiophene-2-carboximidamide;3-(5-bromothiophen-2-yl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-bromo-N'-(methylamino)thiophene-2-carboximidamide;3-(5-bromothiophen-2-yl)-1-methyl-1,2,4-triazole
PubChem CID161010085
Molecular FormulaC13H14Br2N6S2
Molecular Weight478.24 g/mol
Exact Mass475.91
IUPAC Name5-bromo-N'-(methylamino)thiophene-2-carboximidamide;3-(5-bromothiophen-2-yl)-1-methyl-1,2,4-triazole
SMILESCNN=C(N)c1ccc(Br)s1.Cn1cnc(-c2ccc(Br)s2)n1
InChIInChI=1S/C7H6BrN3S.C6H8BrN3S/c1-11-4-9-7(10-11)5-2-3-6(8)12-5;1-9-10-6(8)4-2-3-5(7)11-4/h2-4H,1H3;2-3,9H,1H3,(H2,8,10)
InChIKeyTXADGJOBIUZHKC-UHFFFAOYSA-N
XLogP3.66
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.24
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N'-(methylamino)thiophene-2-carboximidamide;3-(5-bromothiophen-2-yl)-1-methyl-1,2,4-triazole?
The IUPAC name of 5-bromo-N'-(methylamino)thiophene-2-carboximidamide;3-(5-bromothiophen-2-yl)-1-methyl-1,2,4-triazole (CID 161010085) is 5-bromo-N'-(methylamino)thiophene-2-carboximidamide;3-(5-bromothiophen-2-yl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-bromo-N'-(methylamino)thiophene-2-carboximidamide;3-(5-bromothiophen-2-yl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-bromo-N'-(methylamino)thiophene-2-carboximidamide;3-(5-bromothiophen-2-yl)-1-methyl-1,2,4-triazole is CNN=C(N)c1ccc(Br)s1.Cn1cnc(-c2ccc(Br)s2)n1.
What is the InChIKey of 5-bromo-N'-(methylamino)thiophene-2-carboximidamide;3-(5-bromothiophen-2-yl)-1-methyl-1,2,4-triazole?
The InChIKey is TXADGJOBIUZHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrN3S.C6H8BrN3S/c1-11-4-9-7(10-11)5-2-3-6(8)12-5;1-9-10-6(8)4-2-3-5(7)11-4/h2-4H,1H3;2-3,9H,1H3,(H2,8,10).
What are the key properties of 5-bromo-N'-(methylamino)thiophene-2-carboximidamide;3-(5-bromothiophen-2-yl)-1-methyl-1,2,4-triazole?
5-bromo-N'-(methylamino)thiophene-2-carboximidamide;3-(5-bromothiophen-2-yl)-1-methyl-1,2,4-triazole has a molecular weight of 478.24 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N'-(methylamino)thiophene-2-carboximidamide;3-(5-bromothiophen-2-yl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 161010085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).